3-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-bromo-2-hydroxybenzonitrile;hydrochloride

C9H7BrClF3N2O — CID 171254539

IUPAC3-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-bromo-2-hydroxybenzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(Br)c([C@@H](N)C(F)(F)F)c1O
InChIInChI=1S/C9H6BrF3N2O.ClH/c10-5-2-1-4(3-14)7(16)6(5)8(15)9(11,12)13;/h1-2,8,16H,15H2;1H/t8-;/m1./s1
InChIKeyNJLHGNMDRDWZBB-DDWIOCJRSA-N
MW331.52 g/mol
LogP3.01
Rot. Bonds1

About 3-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-bromo-2-hydroxybenzonitrile;hydrochloride

3-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-bromo-2-hydroxybenzonitrile;hydrochloride (PubChem CID 171254539) has the molecular formula C9H7BrClF3N2O and a molecular weight of 331.52 g/mol. Its IUPAC name is 3-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-bromo-2-hydroxybenzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-bromo-2-hydroxybenzonitrile;hydrochloride
PubChem CID171254539
Molecular FormulaC9H7BrClF3N2O
Molecular Weight331.52 g/mol
Exact Mass329.94
IUPAC Name3-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-bromo-2-hydroxybenzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(Br)c([C@@H](N)C(F)(F)F)c1O
InChIInChI=1S/C9H6BrF3N2O.ClH/c10-5-2-1-4(3-14)7(16)6(5)8(15)9(11,12)13;/h1-2,8,16H,15H2;1H/t8-;/m1./s1
InChIKeyNJLHGNMDRDWZBB-DDWIOCJRSA-N
XLogP3.01
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.52
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzonitrile;hydrochloride
CID 171254565
ethyl (3S)-3-amino-3-(6-bromo-3-cyano-2-hydroxyphenyl)-2,2-difluoropropanoate
CID 171257880
3-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzonitrile
CID 66511895
ethyl (3S)-3-amino-3-(6-bromo-3-cyano-2-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171257912
3-[(R)-amino(cyclopentyl)methyl]-4-bromo-2-hydroxybenzonitrile
CID 171257889
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
CID 171255690
4-bromo-3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxybenzonitrile;dihydrochloride
CID 171298923
2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzonitrile;hydrochloride
CID 162309012
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-dibromophenol;hydrochloride
CID 171252875
1-(2-bromo-6-fluorophenyl)-2,2,2-trifluoroethanamine
CID 77127823
2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzene-1,3-diol
CID 66510899
2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-bromo-6-chlorophenol
CID 131491160

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-bromo-2-hydroxybenzonitrile;hydrochloride?
The IUPAC name of 3-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-bromo-2-hydroxybenzonitrile;hydrochloride (CID 171254539) is 3-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-bromo-2-hydroxybenzonitrile;hydrochloride.
What is the SMILES notation for 3-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-bromo-2-hydroxybenzonitrile;hydrochloride?
The canonical SMILES for 3-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-bromo-2-hydroxybenzonitrile;hydrochloride is Cl.N#Cc1ccc(Br)c([C@@H](N)C(F)(F)F)c1O.
What is the InChIKey of 3-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-bromo-2-hydroxybenzonitrile;hydrochloride?
The InChIKey is NJLHGNMDRDWZBB-DDWIOCJRSA-N. The full InChI is InChI=1S/C9H6BrF3N2O.ClH/c10-5-2-1-4(3-14)7(16)6(5)8(15)9(11,12)13;/h1-2,8,16H,15H2;1H/t8-;/m1./s1.
What are the key properties of 3-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-bromo-2-hydroxybenzonitrile;hydrochloride?
3-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-bromo-2-hydroxybenzonitrile;hydrochloride has a molecular weight of 331.52 g/mol, XLogP of 3.01, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-bromo-2-hydroxybenzonitrile;hydrochloride is sourced from PubChem (CID 171254539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).